N-(1,4-dioxan-2-ylmethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 639110
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: N1(CCC(Oc2cc(C(=O)NCC3OCCOC3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCC1COCCO1
• InChI: InChI=1S/C21H32N2O5/c1-15(2)23-8-6-17(7-9-23)28-20-12-16(4-5-19(20)25-3)21(24)22-13-18-14-26-10-11-27-18/h4-5,12,15,17-18H,6-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: FTVFGFDZNRSPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.771595 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.673414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.849188
• LogD (pH = 7.4): -0.23386598
• Log P: 1.3266999
• Molar Refractivity: 107.3662 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.85